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ENAMINE-ZINC05211696

 MMsINC code: MMs01597930
Type: Neutral
Formula: C19H22ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)N1CCC(CC1)C)=O)-c1ccccc1
InChI:   InChI=1/C19H22ClN3O3/c1-13-8-10-22(11-9-13)16(24)12-26-19(25)17-14(2)21-23(18(17)20)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.856 g/mol  logS: -4.61541  SlogP: 3.24942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393946  Sterimol/B1: 2.19361  Sterimol/B2: 3.52765  Sterimol/B3: 4.14078
  Sterimol/B4: 8.68773  Sterimol/L: 19.7723 
 
 Surface and Volume Properties
  Accessible surface: 650.761  Positive charged surface: 381.75  Negative charged surface: 269.01  Volume: 351.125
  Hydrophobic surface: 551.807  Hydrophilic surface: 98.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.